1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea

C22H30N4O2S2 — CID 133216149

IUPAC1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
SMILESCC1CCCN(c2ccc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C22H30N4O2S2/c1-17-6-5-13-26(16-17)20-11-9-18(10-12-20)15-23-22(29)24-19-7-4-8-21(14-19)25(2)30(3,27)28/h4,7-12,14,17H,5-6,13,15-16H2,1-3H3,(H2,23,24,29)
InChIKeyQNGDTEZERAZOPA-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.81
Rot. Bonds6

About 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea (PubChem CID 133216149) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
PubChem CID133216149
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
SMILESCC1CCCN(c2ccc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C22H30N4O2S2/c1-17-6-5-13-26(16-17)20-11-9-18(10-12-20)15-23-22(29)24-19-7-4-8-21(14-19)25(2)30(3,27)28/h4,7-12,14,17H,5-6,13,15-16H2,1-3H3,(H2,23,24,29)
InChIKeyQNGDTEZERAZOPA-UHFFFAOYSA-N
XLogP3.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723971
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100640381
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723624
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689
1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 125048125
(2S)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049776
(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049780
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 133154559
1-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100724551
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea (CID 133216149) is 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea is CC1CCCN(c2ccc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)C1.
What is the InChIKey of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea?
The InChIKey is QNGDTEZERAZOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-17-6-5-13-26(16-17)20-11-9-18(10-12-20)15-23-22(29)24-19-7-4-8-21(14-19)25(2)30(3,27)28/h4,7-12,14,17H,5-6,13,15-16H2,1-3H3,(H2,23,24,29).
What are the key properties of 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea?
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea has a molecular weight of 446.64 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 133216149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).